4-fluoro-7a-methyl-3aH-1-benzothiophene

C9H9FS — CID 146626505

IUPAC4-fluoro-7a-methyl-3aH-1-benzothiophene
SMILESCC12C=CC=C(F)C1C=CS2
InChIInChI=1S/C9H9FS/c1-9-5-2-3-8(10)7(9)4-6-11-9/h2-7H,1H3
InChIKeyCYUMGNZTNGHQAH-UHFFFAOYSA-N
MW168.24 g/mol
LogP3.05
Rot. Bonds

About 4-fluoro-7a-methyl-3aH-1-benzothiophene

4-fluoro-7a-methyl-3aH-1-benzothiophene (PubChem CID 146626505) has the molecular formula C9H9FS and a molecular weight of 168.24 g/mol. Its IUPAC name is 4-fluoro-7a-methyl-3aH-1-benzothiophene.

Molecular Properties

Compound Name4-fluoro-7a-methyl-3aH-1-benzothiophene
PubChem CID146626505
Molecular FormulaC9H9FS
Molecular Weight168.24 g/mol
Exact Mass168.04
IUPAC Name4-fluoro-7a-methyl-3aH-1-benzothiophene
SMILESCC12C=CC=C(F)C1C=CS2
InChIInChI=1S/C9H9FS/c1-9-5-2-3-8(10)7(9)4-6-11-9/h2-7H,1H3
InChIKeyCYUMGNZTNGHQAH-UHFFFAOYSA-N
XLogP3.05
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.24
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

3a,7a-Dihydro-1-benzothiophene
CID 18380278
3-Fluoro-2,3,3a,7a-tetrahydro-1-benzothiophene
CID 54560691
2-Fluoro-5-(2-methylbutan-2-ylsulfanyl)cyclohexa-1,3-diene
CID 68058112
2-Propan-2-yl-5-(trifluoromethylsulfanyl)cyclohexa-1,3-diene
CID 69090788
(6S)-6-(fluoromethyl)-3,6-dimethyl-5H-1-benzothiophene
CID 89233480
6-fluoro-3-methyl-5-methylidene-6H-1-benzothiophene
CID 89233565
1-(Fluoromethylsulfanyl)-6-methylcyclohexa-1,3-diene
CID 123280775
5-Fluoro-6-methyl-3a,4-dihydro-1-benzothiophene
CID 123954887
6-Fluoro-5-methyl-5-methylsulfanylcyclohexa-1,3-diene
CID 123972244
5-[(Z)-3,3,3-trifluoroprop-1-enyl]-5,6-dihydro-1-benzothiophene
CID 134184955
1-Fluoro-6-methyl-2-(propylsulfanylmethyl)cyclohexa-1,3-diene
CID 139457569
7-Fluoro-6-methyl-5,6-dihydro-1-benzothiophene
CID 155372178

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-7a-methyl-3aH-1-benzothiophene?
The IUPAC name of 4-fluoro-7a-methyl-3aH-1-benzothiophene (CID 146626505) is 4-fluoro-7a-methyl-3aH-1-benzothiophene.
What is the SMILES notation for 4-fluoro-7a-methyl-3aH-1-benzothiophene?
The canonical SMILES for 4-fluoro-7a-methyl-3aH-1-benzothiophene is CC12C=CC=C(F)C1C=CS2.
What is the InChIKey of 4-fluoro-7a-methyl-3aH-1-benzothiophene?
The InChIKey is CYUMGNZTNGHQAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9FS/c1-9-5-2-3-8(10)7(9)4-6-11-9/h2-7H,1H3.
What are the key properties of 4-fluoro-7a-methyl-3aH-1-benzothiophene?
4-fluoro-7a-methyl-3aH-1-benzothiophene has a molecular weight of 168.24 g/mol, XLogP of 3.05, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-7a-methyl-3aH-1-benzothiophene is sourced from PubChem (CID 146626505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).